dodecyl-[2-(3-dodecylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-dimethylazanium

C32H63N2O2S+ — CID 132504655

IUPACdodecyl-[2-(3-dodecylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-dimethylazanium
SMILESCCCCCCCCCCCCSC1CC(=O)N(CC[N+](C)(C)CCCCCCCCCCCC)C1=O
InChIInChI=1S/C32H63N2O2S/c1-5-7-9-11-13-15-17-19-21-23-26-34(3,4)27-25-33-31(35)29-30(32(33)36)37-28-24-22-20-18-16-14-12-10-8-6-2/h30H,5-29H2,1-4H3/q+1
InChIKeyJOGBUWFDHNFYOO-UHFFFAOYSA-N
MW539.94 g/mol
LogP8.77
Rot. Bonds26

About dodecyl-[2-(3-dodecylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-dimethylazanium

dodecyl-[2-(3-dodecylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-dimethylazanium (PubChem CID 132504655) has the molecular formula C32H63N2O2S+ and a molecular weight of 539.94 g/mol. Its IUPAC name is dodecyl-[2-(3-dodecylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-dimethylazanium.

Molecular Properties

Compound Namedodecyl-[2-(3-dodecylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-dimethylazanium
PubChem CID132504655
Molecular FormulaC32H63N2O2S+
Molecular Weight539.94 g/mol
Exact Mass539.46
IUPAC Namedodecyl-[2-(3-dodecylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-dimethylazanium
SMILESCCCCCCCCCCCCSC1CC(=O)N(CC[N+](C)(C)CCCCCCCCCCCC)C1=O
InChIInChI=1S/C32H63N2O2S/c1-5-7-9-11-13-15-17-19-21-23-26-34(3,4)27-25-33-31(35)29-30(32(33)36)37-28-24-22-20-18-16-14-12-10-8-6-2/h30H,5-29H2,1-4H3/q+1
InChIKeyJOGBUWFDHNFYOO-UHFFFAOYSA-N
XLogP8.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.94
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
CID 142573295
3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione
CID 512847
ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 142573296
1-butyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 58493179
4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
CID 137398423
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane
CID 145127902
6-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid
CID 161070989
3-methyl-1-propylpyrrolidine-2,5-dione;nonane
CID 163913553
N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
4-hexylsulfanylbutyl-dimethyl-octadecylazanium
CID 14625665
3-ethyl-1-nonylpyrrolidine-2,5-dione
CID 512846

Frequently Asked Questions

What is the IUPAC name of dodecyl-[2-(3-dodecylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-dimethylazanium?
The IUPAC name of dodecyl-[2-(3-dodecylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-dimethylazanium (CID 132504655) is dodecyl-[2-(3-dodecylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-dimethylazanium.
What is the SMILES notation for dodecyl-[2-(3-dodecylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-dimethylazanium?
The canonical SMILES for dodecyl-[2-(3-dodecylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-dimethylazanium is CCCCCCCCCCCCSC1CC(=O)N(CC[N+](C)(C)CCCCCCCCCCCC)C1=O.
What is the InChIKey of dodecyl-[2-(3-dodecylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-dimethylazanium?
The InChIKey is JOGBUWFDHNFYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63N2O2S/c1-5-7-9-11-13-15-17-19-21-23-26-34(3,4)27-25-33-31(35)29-30(32(33)36)37-28-24-22-20-18-16-14-12-10-8-6-2/h30H,5-29H2,1-4H3/q+1.
What are the key properties of dodecyl-[2-(3-dodecylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-dimethylazanium?
dodecyl-[2-(3-dodecylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-dimethylazanium has a molecular weight of 539.94 g/mol, XLogP of 8.77, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[2-(3-dodecylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-dimethylazanium is sourced from PubChem (CID 132504655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).